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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3D	¹A_1g
1	2	no	D3H	¹A₁^'

	hartrees
Energy at 0K	-79.609740
Energy at 298.15K	-79.615697
HF Energy	-79.257664
Nuclear repulsion energy	42.368142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	3090	2944	0.00	271.95	0.01	0.02
2	A_1g	1458	1389	0.00	1.66	0.72	0.84
3	A_1g	1031	982	0.00	12.65	0.24	0.39
4	A_1u	332	317	0.00	0.00	0.00	0.00
5	A_2u	3090	2944	51.90	0.00	0.01	0.02
6	A_2u	1432	1365	1.12	0.00	0.00	0.00
7	E_g	3165	3015	0.00	125.88	0.75	0.86
7	E_g	3165	3015	0.00	125.88	0.75	0.86
8	E_g	1523	1451	0.00	25.42	0.75	0.86
8	E_g	1523	1451	0.00	25.42	0.75	0.86
9	E_g	1247	1188	0.00	0.97	0.75	0.86
9	E_g	1247	1188	0.00	0.97	0.75	0.86
10	E_u	3187	3036	58.00	0.00	0.00	0.00
10	E_u	3187	3036	58.00	0.00	0.00	0.00
11	E_u	1525	1453	9.14	0.00	0.00	0.00
11	E_u	1525	1453	9.14	0.00	0.00	0.00
12	E_u	837	798	2.43	0.00	0.00	0.00
12	E_u	837	798	2.43	0.00	0.00	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.761
C2	0.000	0.000	-0.761
H3	0.000	1.016	1.155
H4	-0.879	-0.508	1.155
H5	0.879	-0.508	1.155
H6	0.000	-1.016	-1.155
H7	-0.879	0.508	-1.155
H8	0.879	0.508	-1.155

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5226	1.0891	1.0891	1.0891	2.1686	2.1686	2.1686
C2	1.5226		2.1686	2.1686	2.1686	1.0891	1.0891	1.0891
H3	1.0891	2.1686		1.7590	1.7590	3.0756	2.5229	2.5229
H4	1.0891	2.1686	1.7590		1.7590	2.5229	2.5229	3.0756
H5	1.0891	2.1686	1.7590	1.7590		2.5229	3.0756	2.5229
H6	2.1686	1.0891	3.0756	2.5229	2.5229		1.7590	1.7590
H7	2.1686	1.0891	2.5229	2.5229	3.0756	1.7590		1.7590
H8	2.1686	1.0891	2.5229	3.0756	2.5229	1.7590	1.7590

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: MP2=FULL/TZVP

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.178	C1	C2	H7	111.178
C1	C2	H8	111.178	C2	C1	H3	111.178
C2	C1	H4	111.178	C2	C1	H5	111.178
H3	C1	H4	107.712	H3	C1	H5	107.712
H4	C1	H5	107.712	H6	C2	H7	107.712
H6	C2	H8	107.712	H7	C2	H8	107.712

	hartrees
Energy at 0K	-79.604729
Energy at 298.15K
HF Energy	-79.252875
Nuclear repulsion energy	42.197573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3104	2957	0.00
2	A₁'	1473	1403	0.00
3	A₁'	1026	977	0.00
4	A₁"	324i	309i	0.00
5	A₂"	3097	2951	57.16
6	A₂"	1426	1359	1.32
7	E'	3193	3042	48.69
7	E'	3193	3042	48.69
8	E'	1532	1459	11.55
8	E'	1532	1459	11.55
9	E'	914	871	2.03
9	E'	914	871	2.03
10	E"	3173	3023	0.00
10	E"	3173	3023	0.00
11	E"	1504	1433	0.00
11	E"	1504	1433	0.00
12	E"	1185	1128	0.00
12	E"	1185	1128	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.768
C2	0.000	0.000	-0.768
H3	0.000	1.011	1.170
H4	-0.876	-0.506	1.170
H5	0.876	-0.506	1.170
H6	0.000	1.011	-1.170
H7	0.876	-0.506	-1.170
H8	-0.876	-0.506	-1.170

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5366	1.0881	1.0881	1.0881	2.1860	2.1860	2.1860
C2	1.5366		2.1860	2.1860	2.1860	1.0881	1.0881	1.0881
H3	1.0881	2.1860		1.7518	1.7518	2.3394	2.9226	2.9226
H4	1.0881	2.1860	1.7518		1.7518	2.9226	2.9226	2.3394
H5	1.0881	2.1860	1.7518	1.7518		2.9226	2.3394	2.9226
H6	2.1860	1.0881	2.3394	2.9226	2.9226		1.7518	1.7518
H7	2.1860	1.0881	2.9226	2.9226	2.3394	1.7518		1.7518
H8	2.1860	1.0881	2.9226	2.3394	2.9226	1.7518	1.7518

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.647	C1	C2	H7	111.647
C1	C2	H8	111.647	C2	C1	H3	111.647
C2	C1	H4	111.647	C2	C1	H5	111.647
H3	C1	H4	107.211	H3	C1	H5	107.211
H4	C1	H5	107.211	H6	C2	H7	107.211
H6	C2	H8	107.211	H7	C2	H8	107.211

All results from a given calculation for C2H6 (Ethane)

using model chemistry: MP2=FULL/TZVP

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)